Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Orbital‐free density functional theory (OFDFT) stands out as a many‐body electronic
structure approach with a low computational cost that scales linearly with system size …

An accurate analytical parametrization for the exchange-correlation free energy of the
homogeneous electron gas, including interpolation for partial spin polarization, is derived …

We put together a first-principles equation of state (FPEOS) database for matter at extreme
conditions by combining results from path integral Monte Carlo and density functional …

Understanding and designing inertial confinement fusion (ICF) implosions through radiation-
hydrodynamics simulations relies on the accurate knowledge of the equation of state (EOS) …

We present the results of the first Charged-Particle Transport Coefficient Code Comparison
Workshop, which was held in Albuquerque, NM October 4–6, 2016. In this first workshop …

Understanding many processes, eg, fusion experiments, planetary interiors, and dwarf stars,
depends strongly on microscopic physics modeling of warm dense matter and hot dense …

We have performed density functional theory (DFT) based calculations for aluminum in
extreme conditions of both pressure and temperature, up to five times compressed ambient …

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham
scheme is proposed to elevate the temperature limit of the FPMD method in the calculation …

We describe the status of a new time-dependent simulation capability for dense plasmas.
The backbone of this multi-institutional effort–the Cimarron Project–is the massively parallel …